2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

C12H15BrF3N3 — CID 114883728

IUPAC2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CCC)CC(F)(F)F
InChIInChI=1S/C12H15BrF3N3/c1-2-6-19(7-12(14,15)16)9-5-3-4-8(13)10(9)11(17)18/h3-5H,2,6-7H2,1H3,(H3,17,18)
InChIKeySPTXJUSZLVRTRO-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.51
Rot. Bonds5

About 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (PubChem CID 114883728) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
PubChem CID114883728
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N(CCC)CC(F)(F)F
InChIInChI=1S/C12H15BrF3N3/c1-2-6-19(7-12(14,15)16)9-5-3-4-8(13)10(9)11(17)18/h3-5H,2,6-7H2,1H3,(H3,17,18)
InChIKeySPTXJUSZLVRTRO-UHFFFAOYSA-N
XLogP3.51
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480239
2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 79519200
2-chloro-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480225
2-[benzyl(ethyl)amino]-6-bromobenzenecarboximidamide
CID 114883608
2-bromo-6-(N-butylanilino)benzenecarboximidamide
CID 114883833
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
CID 114883755
1-[2-fluoro-6-[propyl(2,2,2-trifluoroethyl)amino]phenyl]ethanone
CID 55010180
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzenecarboximidamide
CID 62496817
4-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboximidamide
CID 112755775
2-[propyl(2,2,2-trifluoroethyl)amino]pyridine-4-carboximidamide
CID 55010418
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (CID 114883728) is 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1N(CCC)CC(F)(F)F.
What is the InChIKey of 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The InChIKey is SPTXJUSZLVRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3/c1-2-6-19(7-12(14,15)16)9-5-3-4-8(13)10(9)11(17)18/h3-5H,2,6-7H2,1H3,(H3,17,18).
What are the key properties of 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide has a molecular weight of 338.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114883728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).